N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

C34H48BrClN2O2S — CID 19925100

About N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19925100) has the molecular formula C34H48BrClN2O2S and a molecular weight of 664.19 g/mol. Its IUPAC name is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19925100
• Molecular Formula: C34H48BrClN2O2S
• Molecular Weight: 664.19 g/mol
• Exact Mass: 662.23
• IUPAC Name: N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)ccc1Cl.[Br-]
• InChI: InChI=1S/C34H48ClN2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-34-23-31(19-20-33(34)35)26-37(29(3)38)32-18-16-17-30(22-32)25-36-24-28(2)40-27-36;/h16-20,22-24,27H,4-15,21,25-26H2,1-3H3;1H/q+1;/p-1
• InChIKey: IPVFWINPYYXGLC-UHFFFAOYSA-M
• XLogP: 6.68
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.19
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19925100) is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

What is the SMILES notation for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The canonical SMILES for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)ccc1Cl.[Br-].

What is the InChIKey of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The InChIKey is IPVFWINPYYXGLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H48ClN2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-34-23-31(19-20-33(34)35)26-37(29(3)38)32-18-16-17-30(22-32)25-36-24-28(2)40-27-36;/h16-20,22-24,27H,4-15,21,25-26H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 664.19 g/mol, XLogP of 6.68, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19925100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).